N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,4-dithiepan-6-amine

• ChemBase编号: 358336
• 分子式: C12H21N3S2
• 平均质量: 271.44524
• 单一同位素质量: 271.11768969
• SMILES: n1[nH]c(cc1C)CC(NC1CSCCSC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC1CSCCSC1
• InChI: InChI=1S/C12H21N3S2/c1-9(5-11-6-10(2)14-15-11)13-12-7-16-3-4-17-8-12/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: ZLUCRVOQTTUWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 15.189012
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8428742
• LogD (pH = 7.4): -0.67402613
• Log P: 1.3172942
• 摩尔折射率: 79.106 cm^3
• 极化性: 30.471521 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.56
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4